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PUBCHEM-ZINC06261921

 MMsINC code: MMs03645152
Type: Neutral
Formula: C18H32N2O4
SMILES:   OC1CCCCC1NC(=O)CCCCC(=O)NC1CCCCC1O
InChI:   InChI=1/C18H32N2O4/c21-15-9-3-1-7-13(15)19-17(23)11-5-6-12-18(24)20-14-8-2-4-10-16(14)22/h13-16,21-22H,1-12H2,(H,19,23)(H,20,24)/t13-,14-,15-,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.464 g/mol  logS: -1.60982  SlogP: 1.3862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031192  Sterimol/B1: 2.38741  Sterimol/B2: 3.68062  Sterimol/B3: 3.94851
  Sterimol/B4: 6.06818  Sterimol/L: 21.6262 
 
 Surface and Volume Properties
  Accessible surface: 657.016  Positive charged surface: 522.162  Negative charged surface: 134.854  Volume: 345.875
  Hydrophobic surface: 500.235  Hydrophilic surface: 156.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.